FittingWidget.py @ aefde77

ESS_GUIESS_GUI_DocsESS_GUI_batch_fittingESS_GUI_bumps_abstractionESS_GUI_iss1116ESS_GUI_iss879ESS_GUI_iss959ESS_GUI_openclESS_GUI_orderingESS_GUI_sync_sascalc

Last change on this file since aefde77 was ded5e77, checked in by Piotr Rozyczko <rozyczko@…>, 7 years ago
Thread stopping for supported optimizers SASVIEW-505
Property mode set to `100644`
File size: 96.0 KB

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1	import json
2	import os
3	from collections import defaultdict
4
5
6	import logging
7	import traceback
8	from twisted.internet import threads
9	import numpy as np
10	import webbrowser
11
12	from PyQt5 import QtCore
13	from PyQt5 import QtGui
14	from PyQt5 import QtWidgets
15
16	from sasmodels import product
17	from sasmodels import generate
18	from sasmodels import modelinfo
19	from sasmodels.sasview_model import load_standard_models
20	from sasmodels.weights import MODELS as POLYDISPERSITY_MODELS
21
22	from sas.sascalc.fit.BumpsFitting import BumpsFit as Fit
23
24	import sas.qtgui.Utilities.GuiUtils as GuiUtils
25	import sas.qtgui.Utilities.LocalConfig as LocalConfig
26	from sas.qtgui.Utilities.GridPanel import BatchOutputPanel
27	from sas.qtgui.Utilities.CategoryInstaller import CategoryInstaller
28	from sas.qtgui.Plotting.PlotterData import Data1D
29	from sas.qtgui.Plotting.PlotterData import Data2D
30
31	from sas.qtgui.Perspectives.Fitting.UI.FittingWidgetUI import Ui_FittingWidgetUI
32	from sas.qtgui.Perspectives.Fitting.FitThread import FitThread
33	from sas.qtgui.Perspectives.Fitting.ConsoleUpdate import ConsoleUpdate
34
35	from sas.qtgui.Perspectives.Fitting.ModelThread import Calc1D
36	from sas.qtgui.Perspectives.Fitting.ModelThread import Calc2D
37	from sas.qtgui.Perspectives.Fitting.FittingLogic import FittingLogic
38	from sas.qtgui.Perspectives.Fitting import FittingUtilities
39	from sas.qtgui.Perspectives.Fitting import ModelUtilities
40	from sas.qtgui.Perspectives.Fitting.SmearingWidget import SmearingWidget
41	from sas.qtgui.Perspectives.Fitting.OptionsWidget import OptionsWidget
42	from sas.qtgui.Perspectives.Fitting.FitPage import FitPage
43	from sas.qtgui.Perspectives.Fitting.ViewDelegate import ModelViewDelegate
44	from sas.qtgui.Perspectives.Fitting.ViewDelegate import PolyViewDelegate
45	from sas.qtgui.Perspectives.Fitting.ViewDelegate import MagnetismViewDelegate
46	from sas.qtgui.Perspectives.Fitting.Constraint import Constraint
47	from sas.qtgui.Perspectives.Fitting.MultiConstraint import MultiConstraint
48
49
50	TAB_MAGNETISM = 4
51	TAB_POLY = 3
52	CATEGORY_DEFAULT = "Choose category..."
53	CATEGORY_STRUCTURE = "Structure Factor"
54	CATEGORY_CUSTOM = "Plugin Models"
55	STRUCTURE_DEFAULT = "None"
56
57	DEFAULT_POLYDISP_FUNCTION = 'gaussian'
58
59
60	class ToolTippedItemModel(QtGui.QStandardItemModel):
61	"""
62	Subclass from QStandardItemModel to allow displaying tooltips in
63	QTableView model.
64	"""
65	def __init__(self, parent=None):
66	QtGui.QStandardItemModel.__init__(self,parent)
67
68	def headerData(self, section, orientation, role=QtCore.Qt.DisplayRole):
69	"""
70	Displays tooltip for each column's header
71	:param section:
72	:param orientation:
73	:param role:
74	:return:
75	"""
76	if role == QtCore.Qt.ToolTipRole:
77	if orientation == QtCore.Qt.Horizontal:
78	return str(self.header_tooltips[section])
79
80	return QtGui.QStandardItemModel.headerData(self, section, orientation, role)
81
82	class FittingWidget(QtWidgets.QWidget, Ui_FittingWidgetUI):
83	"""
84	Main widget for selecting form and structure factor models
85	"""
86	constraintAddedSignal = QtCore.pyqtSignal(list)
87	newModelSignal = QtCore.pyqtSignal()
88	fittingFinishedSignal = QtCore.pyqtSignal(tuple)
89	batchFittingFinishedSignal = QtCore.pyqtSignal(tuple)
90
91	def __init__(self, parent=None, data=None, tab_id=1):
92
93	super(FittingWidget, self).__init__()
94
95	# Necessary globals
96	self.parent = parent
97
98	# Which tab is this widget displayed in?
99	self.tab_id = tab_id
100
101	# Main Data[12]D holder
102	self.logic = FittingLogic()
103
104	# Globals
105	self.initializeGlobals()
106
107	# Set up desired logging level
108	logging.disable(LocalConfig.DISABLE_LOGGING)
109
110	# Main GUI setup up
111	self.setupUi(self)
112	self.setWindowTitle("Fitting")
113
114	# Set up tabs widgets
115	self.initializeWidgets()
116
117	# Set up models and views
118	self.initializeModels()
119
120	# Defaults for the structure factors
121	self.setDefaultStructureCombo()
122
123	# Make structure factor and model CBs disabled
124	self.disableModelCombo()
125	self.disableStructureCombo()
126
127	# Generate the category list for display
128	self.initializeCategoryCombo()
129
130	# Connect signals to controls
131	self.initializeSignals()
132
133	# Initial control state
134	self.initializeControls()
135
136	# Display HTML content
137	#self.setupHelp()
138
139	# New font to display angstrom symbol
140	new_font = 'font-family: -apple-system, "Helvetica Neue", "Ubuntu";'
141	self.label_17.setStyleSheet(new_font)
142	self.label_19.setStyleSheet(new_font)
143
144	self._index = None
145	if data is not None:
146	self.data = data
147
148	@property
149	def data(self):
150	return self.logic.data
151
152	@data.setter
153	def data(self, value):
154	""" data setter """
155	# Value is either a list of indices for batch fitting or a simple index
156	# for standard fitting. Assure we have a list, regardless.
157	if isinstance(value, list):
158	self.is_batch_fitting = True
159	else:
160	value = [value]
161
162	assert isinstance(value[0], QtGui.QStandardItem)
163	# _index contains the QIndex with data
164	self._index = value[0]
165
166	# Keep reference to all datasets for batch
167	self.all_data = value
168
169	# Update logics with data items
170	# Logics.data contains only a single Data1D/Data2D object
171	self.logic.data = GuiUtils.dataFromItem(value[0])
172
173	# Overwrite data type descriptor
174	self.is2D = True if isinstance(self.logic.data, Data2D) else False
175
176	# Let others know we're full of data now
177	self.data_is_loaded = True
178
179	# Enable/disable UI components
180	self.setEnablementOnDataLoad()
181
182	def initializeGlobals(self):
183	"""
184	Initialize global variables used in this class
185	"""
186	# SasModel is loaded
187	self.model_is_loaded = False
188	# Data[12]D passed and set
189	self.data_is_loaded = False
190	# Batch/single fitting
191	self.is_batch_fitting = False
192	self.is_chain_fitting = False
193	# Is the fit job running?
194	self.fit_started=False
195	# The current fit thread
196	self.calc_fit = None
197	# Current SasModel in view
198	self.kernel_module = None
199	# Current SasModel view dimension
200	self.is2D = False
201	# Current SasModel is multishell
202	self.model_has_shells = False
203	# Utility variable to enable unselectable option in category combobox
204	self._previous_category_index = 0
205	# Utility variable for multishell display
206	self._last_model_row = 0
207	# Dictionary of {model name: model class} for the current category
208	self.models = {}
209	# Parameters to fit
210	self.parameters_to_fit = None
211	# Fit options
212	self.q_range_min = 0.005
213	self.q_range_max = 0.1
214	self.npts = 25
215	self.log_points = False
216	self.weighting = 0
217	self.chi2 = None
218	# Does the control support UNDO/REDO
219	# temporarily off
220	self.undo_supported = False
221	self.page_stack = []
222	self.all_data = []
223	# custom plugin models
224	# {model.name:model}
225	self.custom_models = self.customModels()
226	# Polydisp widget table default index for function combobox
227	self.orig_poly_index = 3
228
229	# Page id for fitting
230	# To keep with previous SasView values, use 200 as the start offset
231	self.page_id = 200 + self.tab_id
232
233	# Data for chosen model
234	self.model_data = None
235
236	# Which shell is being currently displayed?
237	self.current_shell_displayed = 0
238	# List of all shell-unique parameters
239	self.shell_names = []
240
241	# Error column presence in parameter display
242	self.has_error_column = False
243	self.has_poly_error_column = False
244	self.has_magnet_error_column = False
245
246	# signal communicator
247	self.communicate = self.parent.communicate
248
249	def initializeWidgets(self):
250	"""
251	Initialize widgets for tabs
252	"""
253	# Options widget
254	layout = QtWidgets.QGridLayout()
255	self.options_widget = OptionsWidget(self, self.logic)
256	layout.addWidget(self.options_widget)
257	self.tabOptions.setLayout(layout)
258
259	# Smearing widget
260	layout = QtWidgets.QGridLayout()
261	self.smearing_widget = SmearingWidget(self)
262	layout.addWidget(self.smearing_widget)
263	self.tabResolution.setLayout(layout)
264
265	# Define bold font for use in various controls
266	self.boldFont = QtGui.QFont()
267	self.boldFont.setBold(True)
268
269	# Set data label
270	self.label.setFont(self.boldFont)
271	self.label.setText("No data loaded")
272	self.lblFilename.setText("")
273
274	# Magnetic angles explained in one picture
275	self.magneticAnglesWidget = QtWidgets.QWidget()
276	labl = QtWidgets.QLabel(self.magneticAnglesWidget)
277	pixmap = QtGui.QPixmap(GuiUtils.IMAGES_DIRECTORY_LOCATION + '/M_angles_pic.bmp')
278	labl.setPixmap(pixmap)
279	self.magneticAnglesWidget.setFixedSize(pixmap.width(), pixmap.height())
280
281	def initializeModels(self):
282	"""
283	Set up models and views
284	"""
285	# Set the main models
286	# We can't use a single model here, due to restrictions on flattening
287	# the model tree with subclassed QAbstractProxyModel...
288	self._model_model = ToolTippedItemModel()
289	self._poly_model = ToolTippedItemModel()
290	self._magnet_model = ToolTippedItemModel()
291
292	# Param model displayed in param list
293	self.lstParams.setModel(self._model_model)
294	self.readCategoryInfo()
295
296	self.model_parameters = None
297
298	# Delegates for custom editing and display
299	self.lstParams.setItemDelegate(ModelViewDelegate(self))
300
301	self.lstParams.setAlternatingRowColors(True)
302	stylesheet = """
303
304	QTreeView {
305	paint-alternating-row-colors-for-empty-area:0;
306	}
307
308	QTreeView::item:hover {
309	background: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 #e7effd, stop: 1 #cbdaf1);
310	border: 1px solid #bfcde4;
311	}
312
313	QTreeView::item:selected {
314	border: 1px solid #567dbc;
315	}
316
317	QTreeView::item:selected:active{
318	background: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 #6ea1f1, stop: 1 #567dbc);
319	}
320
321	QTreeView::item:selected:!active {
322	background: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 #6b9be8, stop: 1 #577fbf);
323	}
324	"""
325	self.lstParams.setStyleSheet(stylesheet)
326	self.lstParams.setContextMenuPolicy(QtCore.Qt.CustomContextMenu)
327	self.lstParams.customContextMenuRequested.connect(self.showModelContextMenu)
328	self.lstParams.setAttribute(QtCore.Qt.WA_MacShowFocusRect, False)
329	# Poly model displayed in poly list
330	self.lstPoly.setModel(self._poly_model)
331	self.setPolyModel()
332	self.setTableProperties(self.lstPoly)
333	# Delegates for custom editing and display
334	self.lstPoly.setItemDelegate(PolyViewDelegate(self))
335	# Polydispersity function combo response
336	self.lstPoly.itemDelegate().combo_updated.connect(self.onPolyComboIndexChange)
337	self.lstPoly.itemDelegate().filename_updated.connect(self.onPolyFilenameChange)
338
339	# Magnetism model displayed in magnetism list
340	self.lstMagnetic.setModel(self._magnet_model)
341	self.setMagneticModel()
342	self.setTableProperties(self.lstMagnetic)
343	# Delegates for custom editing and display
344	self.lstMagnetic.setItemDelegate(MagnetismViewDelegate(self))
345
346	def initializeCategoryCombo(self):
347	"""
348	Model category combo setup
349	"""
350	category_list = sorted(self.master_category_dict.keys())
351	self.cbCategory.addItem(CATEGORY_DEFAULT)
352	self.cbCategory.addItems(category_list)
353	self.cbCategory.addItem(CATEGORY_STRUCTURE)
354	self.cbCategory.setCurrentIndex(0)
355
356	def setEnablementOnDataLoad(self):
357	"""
358	Enable/disable various UI elements based on data loaded
359	"""
360	# Tag along functionality
361	self.label.setText("Data loaded from: ")
362	self.lblFilename.setText(self.logic.data.filename)
363	self.updateQRange()
364	# Switch off Data2D control
365	self.chk2DView.setEnabled(False)
366	self.chk2DView.setVisible(False)
367	self.chkMagnetism.setEnabled(self.is2D)
368	self.tabFitting.setTabEnabled(TAB_MAGNETISM, self.is2D)
369	# Combo box or label for file name"
370	if self.is_batch_fitting:
371	self.lblFilename.setVisible(False)
372	for dataitem in self.all_data:
373	filename = GuiUtils.dataFromItem(dataitem).filename
374	self.cbFileNames.addItem(filename)
375	self.cbFileNames.setVisible(True)
376	self.chkChainFit.setEnabled(True)
377	self.chkChainFit.setVisible(True)
378	# This panel is not designed to view individual fits, so disable plotting
379	self.cmdPlot.setVisible(False)
380	# Similarly on other tabs
381	self.options_widget.setEnablementOnDataLoad()
382	self.onSelectModel()
383	# Smearing tab
384	self.smearing_widget.updateSmearing(self.data)
385
386	def acceptsData(self):
387	""" Tells the caller this widget can accept new dataset """
388	return not self.data_is_loaded
389
390	def disableModelCombo(self):
391	""" Disable the combobox """
392	self.cbModel.setEnabled(False)
393	self.lblModel.setEnabled(False)
394
395	def enableModelCombo(self):
396	""" Enable the combobox """
397	self.cbModel.setEnabled(True)
398	self.lblModel.setEnabled(True)
399
400	def disableStructureCombo(self):
401	""" Disable the combobox """
402	self.cbStructureFactor.setEnabled(False)
403	self.lblStructure.setEnabled(False)
404
405	def enableStructureCombo(self):
406	""" Enable the combobox """
407	self.cbStructureFactor.setEnabled(True)
408	self.lblStructure.setEnabled(True)
409
410	def togglePoly(self, isChecked):
411	""" Enable/disable the polydispersity tab """
412	self.tabFitting.setTabEnabled(TAB_POLY, isChecked)
413
414	def toggleMagnetism(self, isChecked):
415	""" Enable/disable the magnetism tab """
416	self.tabFitting.setTabEnabled(TAB_MAGNETISM, isChecked)
417
418	def toggleChainFit(self, isChecked):
419	""" Enable/disable chain fitting """
420	self.is_chain_fitting = isChecked
421
422	def toggle2D(self, isChecked):
423	""" Enable/disable the controls dependent on 1D/2D data instance """
424	self.chkMagnetism.setEnabled(isChecked)
425	self.is2D = isChecked
426	# Reload the current model
427	if self.kernel_module:
428	self.onSelectModel()
429
430	@classmethod
431	def customModels(cls):
432	""" Reads in file names in the custom plugin directory """
433	return ModelUtilities._find_models()
434
435	def initializeControls(self):
436	"""
437	Set initial control enablement
438	"""
439	self.cbFileNames.setVisible(False)
440	self.cmdFit.setEnabled(False)
441	self.cmdPlot.setEnabled(False)
442	self.options_widget.cmdComputePoints.setVisible(False) # probably redundant
443	self.chkPolydispersity.setEnabled(True)
444	self.chkPolydispersity.setCheckState(False)
445	self.chk2DView.setEnabled(True)
446	self.chk2DView.setCheckState(False)
447	self.chkMagnetism.setEnabled(False)
448	self.chkMagnetism.setCheckState(False)
449	self.chkChainFit.setEnabled(False)
450	self.chkChainFit.setVisible(False)
451	# Tabs
452	self.tabFitting.setTabEnabled(TAB_POLY, False)
453	self.tabFitting.setTabEnabled(TAB_MAGNETISM, False)
454	self.lblChi2Value.setText("---")
455	# Smearing tab
456	self.smearing_widget.updateSmearing(self.data)
457	# Line edits in the option tab
458	self.updateQRange()
459
460	def initializeSignals(self):
461	"""
462	Connect GUI element signals
463	"""
464	# Comboboxes
465	self.cbStructureFactor.currentIndexChanged.connect(self.onSelectStructureFactor)
466	self.cbCategory.currentIndexChanged.connect(self.onSelectCategory)
467	self.cbModel.currentIndexChanged.connect(self.onSelectModel)
468	self.cbFileNames.currentIndexChanged.connect(self.onSelectBatchFilename)
469	# Checkboxes
470	self.chk2DView.toggled.connect(self.toggle2D)
471	self.chkPolydispersity.toggled.connect(self.togglePoly)
472	self.chkMagnetism.toggled.connect(self.toggleMagnetism)
473	self.chkChainFit.toggled.connect(self.toggleChainFit)
474	# Buttons
475	self.cmdFit.clicked.connect(self.onFit)
476	self.cmdPlot.clicked.connect(self.onPlot)
477	self.cmdHelp.clicked.connect(self.onHelp)
478	self.cmdMagneticDisplay.clicked.connect(self.onDisplayMagneticAngles)
479
480	# Respond to change in parameters from the UI
481	self._model_model.itemChanged.connect(self.onMainParamsChange)
482	#self.constraintAddedSignal.connect(self.modifyViewOnConstraint)
483	self._poly_model.itemChanged.connect(self.onPolyModelChange)
484	self._magnet_model.itemChanged.connect(self.onMagnetModelChange)
485	self.lstParams.selectionModel().selectionChanged.connect(self.onSelectionChanged)
486
487	# Local signals
488	self.batchFittingFinishedSignal.connect(self.batchFitComplete)
489	self.fittingFinishedSignal.connect(self.fitComplete)
490
491	# Signals from separate tabs asking for replot
492	self.options_widget.plot_signal.connect(self.onOptionsUpdate)
493
494	# Signals from other widgets
495	self.communicate.customModelDirectoryChanged.connect(self.onCustomModelChange)
496
497	def modelName(self):
498	"""
499	Returns model name, by default M<tab#>, e.g. M1, M2
500	"""
501	return "M%i" % self.tab_id
502
503	def nameForFittedData(self, name):
504	"""
505	Generate name for the current fit
506	"""
507	if self.is2D:
508	name += "2d"
509	name = "%s [%s]" % (self.modelName(), name)
510	return name
511
512	def showModelContextMenu(self, position):
513	"""
514	Show context specific menu in the parameter table.
515	When clicked on parameter(s): fitting/constraints options
516	When clicked on white space: model description
517	"""
518	rows = [s.row() for s in self.lstParams.selectionModel().selectedRows()]
519	menu = self.showModelDescription() if not rows else self.modelContextMenu(rows)
520	try:
521	menu.exec_(self.lstParams.viewport().mapToGlobal(position))
522	except AttributeError as ex:
523	logging.error("Error generating context menu: %s" % ex)
524	return
525
526	def modelContextMenu(self, rows):
527	"""
528	Create context menu for the parameter selection
529	"""
530	menu = QtWidgets.QMenu()
531	num_rows = len(rows)
532	if num_rows < 1:
533	return menu
534	# Select for fitting
535	param_string = "parameter " if num_rows==1 else "parameters "
536	to_string = "to its current value" if num_rows==1 else "to their current values"
537	has_constraints = any([self.rowHasConstraint(i) for i in rows])
538
539	self.actionSelect = QtWidgets.QAction(self)
540	self.actionSelect.setObjectName("actionSelect")
541	self.actionSelect.setText(QtCore.QCoreApplication.translate("self", "Select "+param_string+" for fitting"))
542	# Unselect from fitting
543	self.actionDeselect = QtWidgets.QAction(self)
544	self.actionDeselect.setObjectName("actionDeselect")
545	self.actionDeselect.setText(QtCore.QCoreApplication.translate("self", "De-select "+param_string+" from fitting"))
546
547	self.actionConstrain = QtWidgets.QAction(self)
548	self.actionConstrain.setObjectName("actionConstrain")
549	self.actionConstrain.setText(QtCore.QCoreApplication.translate("self", "Constrain "+param_string + to_string))
550
551	self.actionRemoveConstraint = QtWidgets.QAction(self)
552	self.actionRemoveConstraint.setObjectName("actionRemoveConstrain")
553	self.actionRemoveConstraint.setText(QtCore.QCoreApplication.translate("self", "Remove constraint"))
554
555	self.actionMultiConstrain = QtWidgets.QAction(self)
556	self.actionMultiConstrain.setObjectName("actionMultiConstrain")
557	self.actionMultiConstrain.setText(QtCore.QCoreApplication.translate("self", "Constrain selected parameters to their current values"))
558
559	self.actionMutualMultiConstrain = QtWidgets.QAction(self)
560	self.actionMutualMultiConstrain.setObjectName("actionMutualMultiConstrain")
561	self.actionMutualMultiConstrain.setText(QtCore.QCoreApplication.translate("self", "Mutual constrain of selected parameters..."))
562
563	menu.addAction(self.actionSelect)
564	menu.addAction(self.actionDeselect)
565	menu.addSeparator()
566
567	if has_constraints:
568	menu.addAction(self.actionRemoveConstraint)
569	#if num_rows == 1:
570	# menu.addAction(self.actionEditConstraint)
571	else:
572	menu.addAction(self.actionConstrain)
573	if num_rows == 2:
574	menu.addAction(self.actionMutualMultiConstrain)
575
576	# Define the callbacks
577	self.actionConstrain.triggered.connect(self.addSimpleConstraint)
578	self.actionRemoveConstraint.triggered.connect(self.deleteConstraint)
579	self.actionMutualMultiConstrain.triggered.connect(self.showMultiConstraint)
580	self.actionSelect.triggered.connect(self.selectParameters)
581	self.actionDeselect.triggered.connect(self.deselectParameters)
582	return menu
583
584	def showMultiConstraint(self):
585	"""
586	Show the constraint widget and receive the expression
587	"""
588	selected_rows = self.lstParams.selectionModel().selectedRows()
589	# There have to be only two rows selected. The caller takes care of that
590	# but let's check the correctness.
591	assert(len(selected_rows)==2)
592
593	params_list = [s.data() for s in selected_rows]
594	# Create and display the widget for param1 and param2
595	mc_widget = MultiConstraint(self, params=params_list)
596	if mc_widget.exec_() != QtWidgets.QDialog.Accepted:
597	return
598
599	constraint = Constraint()
600	c_text = mc_widget.txtConstraint.text()
601
602	# widget.params[0] is the parameter we're constraining
603	constraint.param = mc_widget.params[0]
604	# parameter should have the model name preamble
605	model_name = self.kernel_module.name
606	# param_used is the parameter we're using in constraining function
607	param_used = mc_widget.params[1]
608	# Replace param_used with model_name.param_used
609	updated_param_used = model_name + "." + param_used
610	new_func = c_text.replace(param_used, updated_param_used)
611	constraint.func = new_func
612	# Which row is the constrained parameter in?
613	row = self.getRowFromName(constraint.param)
614
615	# Create a new item and add the Constraint object as a child
616	self.addConstraintToRow(constraint=constraint, row=row)
617
618	def getRowFromName(self, name):
619	"""
620	Given parameter name get the row number in self._model_model
621	"""
622	for row in range(self._model_model.rowCount()):
623	row_name = self._model_model.item(row).text()
624	if row_name == name:
625	return row
626	return None
627
628	def getParamNames(self):
629	"""
630	Return list of all parameters for the current model
631	"""
632	return [self._model_model.item(row).text() for row in range(self._model_model.rowCount())]
633
634	def modifyViewOnRow(self, row, font=None, brush=None):
635	"""
636	Chage how the given row of the main model is shown
637	"""
638	fields_enabled = False
639	if font is None:
640	font = QtGui.QFont()
641	fields_enabled = True
642	if brush is None:
643	brush = QtGui.QBrush()
644	fields_enabled = True
645	self._model_model.blockSignals(True)
646	# Modify font and foreground of affected rows
647	for column in range(0, self._model_model.columnCount()):
648	self._model_model.item(row, column).setForeground(brush)
649	self._model_model.item(row, column).setFont(font)
650	self._model_model.item(row, column).setEditable(fields_enabled)
651	self._model_model.blockSignals(False)
652
653	def addConstraintToRow(self, constraint=None, row=0):
654	"""
655	Adds the constraint object to requested row
656	"""
657	# Create a new item and add the Constraint object as a child
658	assert(isinstance(constraint, Constraint))
659	assert(0<=row<=self._model_model.rowCount())
660
661	item = QtGui.QStandardItem()
662	item.setData(constraint)
663	self._model_model.item(row, 1).setChild(0, item)
664	# Set min/max to the value constrained
665	self.constraintAddedSignal.emit([row])
666	# Show visual hints for the constraint
667	font = QtGui.QFont()
668	font.setItalic(True)
669	brush = QtGui.QBrush(QtGui.QColor('blue'))
670	self.modifyViewOnRow(row, font=font, brush=brush)
671	self.communicate.statusBarUpdateSignal.emit('Constraint added')
672
673	def addSimpleConstraint(self):
674	"""
675	Adds a constraint on a single parameter.
676	"""
677	min_col = self.lstParams.itemDelegate().param_min
678	max_col = self.lstParams.itemDelegate().param_max
679	for row in self.selectedParameters():
680	param = self._model_model.item(row, 0).text()
681	value = self._model_model.item(row, 1).text()
682	min_t = self._model_model.item(row, min_col).text()
683	max_t = self._model_model.item(row, max_col).text()
684	# Create a Constraint object
685	constraint = Constraint(param=param, value=value, min=min_t, max=max_t)
686	# Create a new item and add the Constraint object as a child
687	item = QtGui.QStandardItem()
688	item.setData(constraint)
689	self._model_model.item(row, 1).setChild(0, item)
690	# Assumed correctness from the validator
691	value = float(value)
692	# BUMPS calculates log(max-min) without any checks, so let's assign minor range
693	min_v = value - (value/10000.0)
694	max_v = value + (value/10000.0)
695	# Set min/max to the value constrained
696	self._model_model.item(row, min_col).setText(str(min_v))
697	self._model_model.item(row, max_col).setText(str(max_v))
698	self.constraintAddedSignal.emit([row])
699	# Show visual hints for the constraint
700	font = QtGui.QFont()
701	font.setItalic(True)
702	brush = QtGui.QBrush(QtGui.QColor('blue'))
703	self.modifyViewOnRow(row, font=font, brush=brush)
704	self.communicate.statusBarUpdateSignal.emit('Constraint added')
705
706	def deleteConstraint(self):
707	"""
708	Delete constraints from selected parameters.
709	"""
710	params = [s.data() for s in self.lstParams.selectionModel().selectedRows()
711	if self.isCheckable(s.row())]
712	for param in params:
713	self.deleteConstraintOnParameter(param=param)
714
715	def deleteConstraintOnParameter(self, param=None):
716	"""
717	Delete the constraint on model parameter 'param'
718	"""
719	min_col = self.lstParams.itemDelegate().param_min
720	max_col = self.lstParams.itemDelegate().param_max
721	for row in range(self._model_model.rowCount()):
722	if not self.rowHasConstraint(row):
723	continue
724	# Get the Constraint object from of the model item
725	item = self._model_model.item(row, 1)
726	constraint = self.getConstraintForRow(row)
727	if constraint is None:
728	continue
729	if not isinstance(constraint, Constraint):
730	continue
731	if param and constraint.param != param:
732	continue
733	# Now we got the right row. Delete the constraint and clean up
734	# Retrieve old values and put them on the model
735	if constraint.min is not None:
736	self._model_model.item(row, min_col).setText(constraint.min)
737	if constraint.max is not None:
738	self._model_model.item(row, max_col).setText(constraint.max)
739	# Remove constraint item
740	item.removeRow(0)
741	self.constraintAddedSignal.emit([row])
742	self.modifyViewOnRow(row)
743
744	self.communicate.statusBarUpdateSignal.emit('Constraint removed')
745
746	def getConstraintForRow(self, row):
747	"""
748	For the given row, return its constraint, if any
749	"""
750	try:
751	item = self._model_model.item(row, 1)
752	return item.child(0).data()
753	except AttributeError:
754	# return none when no constraints
755	return None
756
757	def rowHasConstraint(self, row):
758	"""
759	Finds out if row of the main model has a constraint child
760	"""
761	item = self._model_model.item(row,1)
762	if item.hasChildren():
763	c = item.child(0).data()
764	if isinstance(c, Constraint):
765	return True
766	return False
767
768	def rowHasActiveConstraint(self, row):
769	"""
770	Finds out if row of the main model has an active constraint child
771	"""
772	item = self._model_model.item(row,1)
773	if item.hasChildren():
774	c = item.child(0).data()
775	if isinstance(c, Constraint) and c.active:
776	return True
777	return False
778
779	def rowHasActiveComplexConstraint(self, row):
780	"""
781	Finds out if row of the main model has an active, nontrivial constraint child
782	"""
783	item = self._model_model.item(row,1)
784	if item.hasChildren():
785	c = item.child(0).data()
786	if isinstance(c, Constraint) and c.func and c.active:
787	return True
788	return False
789
790	def selectParameters(self):
791	"""
792	Selected parameter is chosen for fitting
793	"""
794	status = QtCore.Qt.Checked
795	self.setParameterSelection(status)
796
797	def deselectParameters(self):
798	"""
799	Selected parameters are removed for fitting
800	"""
801	status = QtCore.Qt.Unchecked
802	self.setParameterSelection(status)
803
804	def selectedParameters(self):
805	""" Returns list of selected (highlighted) parameters """
806	return [s.row() for s in self.lstParams.selectionModel().selectedRows()
807	if self.isCheckable(s.row())]
808
809	def setParameterSelection(self, status=QtCore.Qt.Unchecked):
810	"""
811	Selected parameters are chosen for fitting
812	"""
813	# Convert to proper indices and set requested enablement
814	for row in self.selectedParameters():
815	self._model_model.item(row, 0).setCheckState(status)
816
817	def getConstraintsForModel(self):
818	"""
819	Return a list of tuples. Each tuple contains constraints mapped as
820	('constrained parameter', 'function to constrain')
821	e.g. [('sld','5*sld_solvent')]
822	"""
823	param_number = self._model_model.rowCount()
824	params = [(self._model_model.item(s, 0).text(),
825	self._model_model.item(s, 1).child(0).data().func)
826	for s in range(param_number) if self.rowHasActiveConstraint(s)]
827	return params
828
829	def getComplexConstraintsForModel(self):
830	"""
831	Return a list of tuples. Each tuple contains constraints mapped as
832	('constrained parameter', 'function to constrain')
833	e.g. [('sld','5*M2.sld_solvent')].
834	Only for constraints with defined VALUE
835	"""
836	param_number = self._model_model.rowCount()
837	params = [(self._model_model.item(s, 0).text(),
838	self._model_model.item(s, 1).child(0).data().func)
839	for s in range(param_number) if self.rowHasActiveComplexConstraint(s)]
840	return params
841
842	def getConstraintObjectsForModel(self):
843	"""
844	Returns Constraint objects present on the whole model
845	"""
846	param_number = self._model_model.rowCount()
847	constraints = [self._model_model.item(s, 1).child(0).data()
848	for s in range(param_number) if self.rowHasConstraint(s)]
849
850	return constraints
851
852	def getConstraintsForFitting(self):
853	"""
854	Return a list of constraints in format ready for use in fiting
855	"""
856	# Get constraints
857	constraints = self.getComplexConstraintsForModel()
858	# See if there are any constraints across models
859	multi_constraints = [cons for cons in constraints if self.isConstraintMultimodel(cons[1])]
860
861	if multi_constraints:
862	# Let users choose what to do
863	msg = "The current fit contains constraints relying on other fit pages.\n"
864	msg += "Parameters with those constraints are:\n" +\
865	'\n'.join([cons[0] for cons in multi_constraints])
866	msg += "\n\nWould you like to remove these constraints or cancel fitting?"
867	msgbox = QtWidgets.QMessageBox(self)
868	msgbox.setIcon(QtWidgets.QMessageBox.Warning)
869	msgbox.setText(msg)
870	msgbox.setWindowTitle("Existing Constraints")
871	# custom buttons
872	button_remove = QtWidgets.QPushButton("Remove")
873	msgbox.addButton(button_remove, QtWidgets.QMessageBox.YesRole)
874	button_cancel = QtWidgets.QPushButton("Cancel")
875	msgbox.addButton(button_cancel, QtWidgets.QMessageBox.RejectRole)
876	retval = msgbox.exec_()
877	if retval == QtWidgets.QMessageBox.RejectRole:
878	# cancel fit
879	raise ValueError("Fitting cancelled")
880	else:
881	# remove constraint
882	for cons in multi_constraints:
883	self.deleteConstraintOnParameter(param=cons[0])
884	# re-read the constraints
885	constraints = self.getComplexConstraintsForModel()
886
887	return constraints
888
889	def showModelDescription(self):
890	"""
891	Creates a window with model description, when right clicked in the treeview
892	"""
893	msg = 'Model description:\n'
894	if self.kernel_module is not None:
895	if str(self.kernel_module.description).rstrip().lstrip() == '':
896	msg += "Sorry, no information is available for this model."
897	else:
898	msg += self.kernel_module.description + '\n'
899	else:
900	msg += "You must select a model to get information on this"
901
902	menu = QtWidgets.QMenu()
903	label = QtWidgets.QLabel(msg)
904	action = QtWidgets.QWidgetAction(self)
905	action.setDefaultWidget(label)
906	menu.addAction(action)
907	return menu
908
909	def onSelectModel(self):
910	"""
911	Respond to select Model from list event
912	"""
913	model = self.cbModel.currentText()
914
915	# empty combobox forced to be read
916	if not model:
917	return
918	# Reset structure factor
919	self.cbStructureFactor.setCurrentIndex(0)
920
921	# Reset parameters to fit
922	self.parameters_to_fit = None
923	self.has_error_column = False
924	self.has_poly_error_column = False
925
926	self.respondToModelStructure(model=model, structure_factor=None)
927
928	def onSelectBatchFilename(self, data_index):
929	"""
930	Update the logic based on the selected file in batch fitting
931	"""
932	self._index = self.all_data[data_index]
933	self.logic.data = GuiUtils.dataFromItem(self.all_data[data_index])
934	self.updateQRange()
935
936	def onSelectStructureFactor(self):
937	"""
938	Select Structure Factor from list
939	"""
940	model = str(self.cbModel.currentText())
941	category = str(self.cbCategory.currentText())
942	structure = str(self.cbStructureFactor.currentText())
943	if category == CATEGORY_STRUCTURE:
944	model = None
945	self.respondToModelStructure(model=model, structure_factor=structure)
946
947	def onCustomModelChange(self):
948	"""
949	Reload the custom model combobox
950	"""
951	self.custom_models = self.customModels()
952	self.readCustomCategoryInfo()
953	# See if we need to update the combo in-place
954	if self.cbCategory.currentText() != CATEGORY_CUSTOM: return
955
956	current_text = self.cbModel.currentText()
957	self.cbModel.blockSignals(True)
958	self.cbModel.clear()
959	self.cbModel.blockSignals(False)
960	self.enableModelCombo()
961	self.disableStructureCombo()
962	# Retrieve the list of models
963	model_list = self.master_category_dict[CATEGORY_CUSTOM]
964	# Populate the models combobox
965	self.cbModel.addItems(sorted([model for (model, _) in model_list]))
966	new_index = self.cbModel.findText(current_text)
967	if new_index != -1:
968	self.cbModel.setCurrentIndex(self.cbModel.findText(current_text))
969
970	def onSelectionChanged(self):
971	"""
972	React to parameter selection
973	"""
974	rows = self.lstParams.selectionModel().selectedRows()
975	# Clean previous messages
976	self.communicate.statusBarUpdateSignal.emit("")
977	if len(rows) == 1:
978	# Show constraint, if present
979	row = rows[0].row()
980	if self.rowHasConstraint(row):
981	func = self.getConstraintForRow(row).func
982	if func is not None:
983	self.communicate.statusBarUpdateSignal.emit("Active constrain: "+func)
984
985	def replaceConstraintName(self, old_name, new_name=""):
986	"""
987	Replace names of models in defined constraints
988	"""
989	param_number = self._model_model.rowCount()
990	# loop over parameters
991	for row in range(param_number):
992	if self.rowHasConstraint(row):
993	func = self._model_model.item(row, 1).child(0).data().func
994	if old_name in func:
995	new_func = func.replace(old_name, new_name)
996	self._model_model.item(row, 1).child(0).data().func = new_func
997
998	def isConstraintMultimodel(self, constraint):
999	"""
1000	Check if the constraint function text contains current model name
1001	"""
1002	current_model_name = self.kernel_module.name
1003	if current_model_name in constraint:
1004	return False
1005	else:
1006	return True
1007
1008	def updateData(self):
1009	"""
1010	Helper function for recalculation of data used in plotting
1011	"""
1012	# Update the chart
1013	if self.data_is_loaded:
1014	self.cmdPlot.setText("Show Plot")
1015	self.calculateQGridForModel()
1016	else:
1017	self.cmdPlot.setText("Calculate")
1018	# Create default datasets if no data passed
1019	self.createDefaultDataset()
1020
1021	def respondToModelStructure(self, model=None, structure_factor=None):
1022	# Set enablement on calculate/plot
1023	self.cmdPlot.setEnabled(True)
1024
1025	# kernel parameters -> model_model
1026	self.SASModelToQModel(model, structure_factor)
1027
1028	# Update plot
1029	self.updateData()
1030
1031	# Update state stack
1032	self.updateUndo()
1033
1034	# Let others know
1035	self.newModelSignal.emit()
1036
1037	def onSelectCategory(self):
1038	"""
1039	Select Category from list
1040	"""
1041	category = self.cbCategory.currentText()
1042	# Check if the user chose "Choose category entry"
1043	if category == CATEGORY_DEFAULT:
1044	# if the previous category was not the default, keep it.
1045	# Otherwise, just return
1046	if self._previous_category_index != 0:
1047	# We need to block signals, or else state changes on perceived unchanged conditions
1048	self.cbCategory.blockSignals(True)
1049	self.cbCategory.setCurrentIndex(self._previous_category_index)
1050	self.cbCategory.blockSignals(False)
1051	return
1052
1053	if category == CATEGORY_STRUCTURE:
1054	self.disableModelCombo()
1055	self.enableStructureCombo()
1056	self._model_model.clear()
1057	return
1058
1059	# Safely clear and enable the model combo
1060	self.cbModel.blockSignals(True)
1061	self.cbModel.clear()
1062	self.cbModel.blockSignals(False)
1063	self.enableModelCombo()
1064	self.disableStructureCombo()
1065
1066	self._previous_category_index = self.cbCategory.currentIndex()
1067	# Retrieve the list of models
1068	model_list = self.master_category_dict[category]
1069	# Populate the models combobox
1070	self.cbModel.addItems(sorted([model for (model, _) in model_list]))
1071
1072	def onPolyModelChange(self, item):
1073	"""
1074	Callback method for updating the main model and sasmodel
1075	parameters with the GUI values in the polydispersity view
1076	"""
1077	model_column = item.column()
1078	model_row = item.row()
1079	name_index = self._poly_model.index(model_row, 0)
1080	parameter_name = str(name_index.data()).lower() # "distribution of sld" etc.
1081	if "distribution of" in parameter_name:
1082	# just the last word
1083	parameter_name = parameter_name.rsplit()[-1]
1084
1085	# Extract changed value.
1086	if model_column == self.lstPoly.itemDelegate().poly_parameter:
1087	# Is the parameter checked for fitting?
1088	value = item.checkState()
1089	parameter_name = parameter_name + '.width'
1090	if value == QtCore.Qt.Checked:
1091	self.parameters_to_fit.append(parameter_name)
1092	else:
1093	if parameter_name in self.parameters_to_fit:
1094	self.parameters_to_fit.remove(parameter_name)
1095	self.cmdFit.setEnabled(self.parameters_to_fit != [] and self.logic.data_is_loaded)
1096	return
1097	elif model_column in [self.lstPoly.itemDelegate().poly_min, self.lstPoly.itemDelegate().poly_max]:
1098	try:
1099	value = GuiUtils.toDouble(item.text())
1100	except TypeError:
1101	# Can't be converted properly, bring back the old value and exit
1102	return
1103
1104	current_details = self.kernel_module.details[parameter_name]
1105	current_details[model_column-1] = value
1106	elif model_column == self.lstPoly.itemDelegate().poly_function:
1107	# name of the function - just pass
1108	return
1109	else:
1110	try:
1111	value = GuiUtils.toDouble(item.text())
1112	except TypeError:
1113	# Can't be converted properly, bring back the old value and exit
1114	return
1115
1116	# Update the sasmodel
1117	# PD[ratio] -> width, npts -> npts, nsigs -> nsigmas
1118	self.kernel_module.setParam(parameter_name + '.' + \
1119	self.lstPoly.itemDelegate().columnDict()[model_column], value)
1120
1121	# Update plot
1122	self.updateData()
1123
1124	def onMagnetModelChange(self, item):
1125	"""
1126	Callback method for updating the sasmodel magnetic parameters with the GUI values
1127	"""
1128	model_column = item.column()
1129	model_row = item.row()
1130	name_index = self._magnet_model.index(model_row, 0)
1131	parameter_name = str(self._magnet_model.data(name_index))
1132
1133	if model_column == 0:
1134	value = item.checkState()
1135	if value == QtCore.Qt.Checked:
1136	self.parameters_to_fit.append(parameter_name)
1137	else:
1138	if parameter_name in self.parameters_to_fit:
1139	self.parameters_to_fit.remove(parameter_name)
1140	self.cmdFit.setEnabled(self.parameters_to_fit != [] and self.logic.data_is_loaded)
1141	# Update state stack
1142	self.updateUndo()
1143	return
1144
1145	# Extract changed value.
1146	try:
1147	value = GuiUtils.toDouble(item.text())
1148	except TypeError:
1149	# Unparsable field
1150	return
1151
1152	property_index = self._magnet_model.headerData(1, model_column)-1 # Value, min, max, etc.
1153
1154	# Update the parameter value - note: this supports +/-inf as well
1155	self.kernel_module.params[parameter_name] = value
1156
1157	# min/max to be changed in self.kernel_module.details[parameter_name] = ['Ang', 0.0, inf]
1158	self.kernel_module.details[parameter_name][property_index] = value
1159
1160	# Force the chart update when actual parameters changed
1161	if model_column == 1:
1162	self.recalculatePlotData()
1163
1164	# Update state stack
1165	self.updateUndo()
1166
1167	def onHelp(self):
1168	"""
1169	Show the "Fitting" section of help
1170	"""
1171	tree_location = "/user/sasgui/perspectives/fitting/"
1172
1173	# Actual file will depend on the current tab
1174	tab_id = self.tabFitting.currentIndex()
1175	helpfile = "fitting.html"
1176	if tab_id == 0:
1177	helpfile = "fitting_help.html"
1178	elif tab_id == 1:
1179	helpfile = "residuals_help.html"
1180	elif tab_id == 2:
1181	helpfile = "resolution.html"
1182	elif tab_id == 3:
1183	helpfile = "pd/polydispersity.html"
1184	elif tab_id == 4:
1185	helpfile = "magnetism/magnetism.html"
1186	help_location = tree_location + helpfile
1187
1188	self.showHelp(help_location)
1189
1190	def showHelp(self, url):
1191	"""
1192	Calls parent's method for opening an HTML page
1193	"""
1194	self.parent.showHelp(url)
1195
1196	def onDisplayMagneticAngles(self):
1197	"""
1198	Display a simple image showing direction of magnetic angles
1199	"""
1200	self.magneticAnglesWidget.show()
1201
1202	def onFit(self):
1203	"""
1204	Perform fitting on the current data
1205	"""
1206	if self.fit_started:
1207	self.stopFit()
1208	return
1209
1210	# initialize fitter constants
1211	fit_id = 0
1212	handler = None
1213	batch_inputs = {}
1214	batch_outputs = {}
1215	#---------------------------------
1216	if LocalConfig.USING_TWISTED:
1217	handler = None
1218	updater = None
1219	else:
1220	handler = ConsoleUpdate(parent=self.parent,
1221	manager=self,
1222	improvement_delta=0.1)
1223	updater = handler.update_fit
1224
1225	# Prepare the fitter object
1226	try:
1227	fitters, _ = self.prepareFitters()
1228	except ValueError as ex:
1229	# This should not happen! GUI explicitly forbids this situation
1230	self.communicate.statusBarUpdateSignal.emit(str(ex))
1231	return
1232
1233	# Create the fitting thread, based on the fitter
1234	completefn = self.batchFittingCompleted if self.is_batch_fitting else self.fittingCompleted
1235
1236	self.calc_fit = FitThread(handler=handler,
1237	fn=fitters,
1238	batch_inputs=batch_inputs,
1239	batch_outputs=batch_outputs,
1240	page_id=[[self.page_id]],
1241	updatefn=updater,
1242	completefn=completefn,
1243	reset_flag=self.is_chain_fitting)
1244
1245	if LocalConfig.USING_TWISTED:
1246	# start the trhrhread with twisted
1247	calc_thread = threads.deferToThread(self.calc_fit.compute)
1248	calc_thread.addCallback(completefn)
1249	calc_thread.addErrback(self.fitFailed)
1250	else:
1251	# Use the old python threads + Queue
1252	self.calc_fit.queue()
1253	self.calc_fit.ready(2.5)
1254
1255	self.communicate.statusBarUpdateSignal.emit('Fitting started...')
1256	self.fit_started = True
1257	# Disable some elements
1258	self.setFittingStarted()
1259
1260	def stopFit(self):
1261	"""
1262	Attempt to stop the fitting thread
1263	"""
1264	if self.calc_fit is None or not self.calc_fit.isrunning():
1265	return
1266	self.calc_fit.stop()
1267	#self.fit_started=False
1268	#re-enable the Fit button
1269	self.setFittingStopped()
1270
1271	msg = "Fitting cancelled."
1272	self.communicate.statusBarUpdateSignal.emit(msg)
1273
1274	def updateFit(self):
1275	"""
1276	"""
1277	print("UPDATE FIT")
1278	pass
1279
1280	def fitFailed(self, reason):
1281	"""
1282	"""
1283	self.setFittingStopped()
1284	msg = "Fitting failed with: "+ str(reason)
1285	self.communicate.statusBarUpdateSignal.emit(msg)
1286
1287	def batchFittingCompleted(self, result):
1288	"""
1289	Send the finish message from calculate threads to main thread
1290	"""
1291	self.batchFittingFinishedSignal.emit(result)
1292
1293	def batchFitComplete(self, result):
1294	"""
1295	Receive and display batch fitting results
1296	"""
1297	#re-enable the Fit button
1298	self.setFittingStopped()
1299	# Show the grid panel
1300	self.grid_window = BatchOutputPanel(parent=self, output_data=result[0])
1301	self.grid_window.show()
1302
1303	def fittingCompleted(self, result):
1304	"""
1305	Send the finish message from calculate threads to main thread
1306	"""
1307	self.fittingFinishedSignal.emit(result)
1308
1309	def fitComplete(self, result):
1310	"""
1311	Receive and display fitting results
1312	"result" is a tuple of actual result list and the fit time in seconds
1313	"""
1314	#re-enable the Fit button
1315	self.setFittingStopped()
1316
1317	if result is None:
1318	msg = "Fitting failed."
1319	self.communicate.statusBarUpdateSignal.emit(msg)
1320	return
1321
1322	res_list = result[0][0]
1323	res = res_list[0]
1324	if res.fitness is None or \
1325	not np.isfinite(res.fitness) or \
1326	np.any(res.pvec is None) or \
1327	not np.all(np.isfinite(res.pvec)):
1328	msg = "Fitting did not converge!"
1329	self.communicate.statusBarUpdateSignal.emit(msg)
1330	msg += res.mesg
1331	logging.error(msg)
1332	return
1333
1334	elapsed = result[1]
1335	if self.calc_fit._interrupting:
1336	msg = "Fitting cancelled by user after: %s s." % GuiUtils.formatNumber(elapsed)
1337	logging.warning("\n"+msg+"\n")
1338	else:
1339	msg = "Fitting completed successfully in: %s s." % GuiUtils.formatNumber(elapsed)
1340	self.communicate.statusBarUpdateSignal.emit(msg)
1341
1342	self.chi2 = res.fitness
1343	param_list = res.param_list # ['radius', 'radius.width']
1344	param_values = res.pvec # array([ 0.36221662, 0.0146783 ])
1345	param_stderr = res.stderr # array([ 1.71293015, 1.71294233])
1346	params_and_errors = list(zip(param_values, param_stderr))
1347	param_dict = dict(zip(param_list, params_and_errors))
1348
1349	# Dictionary of fitted parameter: value, error
1350	# e.g. param_dic = {"sld":(1.703, 0.0034), "length":(33.455, -0.0983)}
1351	self.updateModelFromList(param_dict)
1352
1353	self.updatePolyModelFromList(param_dict)
1354
1355	self.updateMagnetModelFromList(param_dict)
1356
1357	# update charts
1358	self.onPlot()
1359
1360	# Read only value - we can get away by just printing it here
1361	chi2_repr = GuiUtils.formatNumber(self.chi2, high=True)
1362	self.lblChi2Value.setText(chi2_repr)
1363
1364	def prepareFitters(self, fitter=None, fit_id=0):
1365	"""
1366	Prepare the Fitter object for use in fitting
1367	"""
1368	# fitter = None -> single/batch fitting
1369	# fitter = Fit() -> simultaneous fitting
1370
1371	# Data going in
1372	data = self.logic.data
1373	model = self.kernel_module
1374	qmin = self.q_range_min
1375	qmax = self.q_range_max
1376	params_to_fit = self.parameters_to_fit
1377	if (not params_to_fit):
1378	raise ValueError('Fitting requires at least one parameter to optimize.')
1379
1380	# Potential weights added directly to data
1381	self.addWeightingToData(data)
1382
1383	# Potential smearing added
1384	# Remember that smearing_min/max can be None ->
1385	# deal with it until Python gets discriminated unions
1386	smearing, accuracy, smearing_min, smearing_max = self.smearing_widget.state()
1387
1388	# Get the constraints.
1389	constraints = self.getComplexConstraintsForModel()
1390	if fitter is None:
1391	# For single fits - check for inter-model constraints
1392	constraints = self.getConstraintsForFitting()
1393
1394	smearer = None
1395	handler = None
1396	batch_inputs = {}
1397	batch_outputs = {}
1398
1399	fitters = []
1400	for fit_index in self.all_data:
1401	fitter_single = Fit() if fitter is None else fitter
1402	data = GuiUtils.dataFromItem(fit_index)
1403	try:
1404	fitter_single.set_model(model, fit_id, params_to_fit, data=data,
1405	constraints=constraints)
1406	except ValueError as ex:
1407	raise ValueError("Setting model parameters failed with: %s" % ex)
1408
1409	qmin, qmax, _ = self.logic.computeRangeFromData(data)
1410	fitter_single.set_data(data=data, id=fit_id, smearer=smearer, qmin=qmin,
1411	qmax=qmax)
1412	fitter_single.select_problem_for_fit(id=fit_id, value=1)
1413	if fitter is None:
1414	# Assign id to the new fitter only
1415	fitter_single.fitter_id = [self.page_id]
1416	fit_id += 1
1417	fitters.append(fitter_single)
1418
1419	return fitters, fit_id
1420
1421	def iterateOverModel(self, func):
1422	"""
1423	Take func and throw it inside the model row loop
1424	"""
1425	for row_i in range(self._model_model.rowCount()):
1426	func(row_i)
1427
1428	def updateModelFromList(self, param_dict):
1429	"""
1430	Update the model with new parameters, create the errors column
1431	"""
1432	assert isinstance(param_dict, dict)
1433	if not dict:
1434	return
1435
1436	def updateFittedValues(row):
1437	# Utility function for main model update
1438	# internal so can use closure for param_dict
1439	param_name = str(self._model_model.item(row, 0).text())
1440	if param_name not in list(param_dict.keys()):
1441	return
1442	# modify the param value
1443	param_repr = GuiUtils.formatNumber(param_dict[param_name][0], high=True)
1444	self._model_model.item(row, 1).setText(param_repr)
1445	if self.has_error_column:
1446	error_repr = GuiUtils.formatNumber(param_dict[param_name][1], high=True)
1447	self._model_model.item(row, 2).setText(error_repr)
1448
1449	def updatePolyValues(row):
1450	# Utility function for updateof polydispersity part of the main model
1451	param_name = str(self._model_model.item(row, 0).text())+'.width'
1452	if param_name not in list(param_dict.keys()):
1453	return
1454	# modify the param value
1455	param_repr = GuiUtils.formatNumber(param_dict[param_name][0], high=True)
1456	self._model_model.item(row, 0).child(0).child(0,1).setText(param_repr)
1457
1458	def createErrorColumn(row):
1459	# Utility function for error column update
1460	item = QtGui.QStandardItem()
1461	def createItem(param_name):
1462	error_repr = GuiUtils.formatNumber(param_dict[param_name][1], high=True)
1463	item.setText(error_repr)
1464	def curr_param():
1465	return str(self._model_model.item(row, 0).text())
1466
1467	[createItem(param_name) for param_name in list(param_dict.keys()) if curr_param() == param_name]
1468
1469	error_column.append(item)
1470
1471	# block signals temporarily, so we don't end up
1472	# updating charts with every single model change on the end of fitting
1473	self._model_model.blockSignals(True)
1474	self.iterateOverModel(updateFittedValues)
1475	self.iterateOverModel(updatePolyValues)
1476	self._model_model.blockSignals(False)
1477
1478	if self.has_error_column:
1479	return
1480
1481	error_column = []
1482	self.lstParams.itemDelegate().addErrorColumn()
1483	self.iterateOverModel(createErrorColumn)
1484
1485	# switch off reponse to model change
1486	self._model_model.insertColumn(2, error_column)
1487	FittingUtilities.addErrorHeadersToModel(self._model_model)
1488	# Adjust the table cells width.
1489	# TODO: find a way to dynamically adjust column width while resized expanding
1490	self.lstParams.resizeColumnToContents(0)
1491	self.lstParams.resizeColumnToContents(4)
1492	self.lstParams.resizeColumnToContents(5)
1493	self.lstParams.setSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Expanding)
1494
1495	self.has_error_column = True
1496
1497	def updatePolyModelFromList(self, param_dict):
1498	"""
1499	Update the polydispersity model with new parameters, create the errors column
1500	"""
1501	assert isinstance(param_dict, dict)
1502	if not dict:
1503	return
1504
1505	def iterateOverPolyModel(func):
1506	"""
1507	Take func and throw it inside the poly model row loop
1508	"""
1509	for row_i in range(self._poly_model.rowCount()):
1510	func(row_i)
1511
1512	def updateFittedValues(row_i):
1513	# Utility function for main model update
1514	# internal so can use closure for param_dict
1515	if row_i >= self._poly_model.rowCount():
1516	return
1517	param_name = str(self._poly_model.item(row_i, 0).text()).rsplit()[-1] + '.width'
1518	if param_name not in list(param_dict.keys()):
1519	return
1520	# modify the param value
1521	param_repr = GuiUtils.formatNumber(param_dict[param_name][0], high=True)
1522	self._poly_model.item(row_i, 1).setText(param_repr)
1523	if self.has_poly_error_column:
1524	error_repr = GuiUtils.formatNumber(param_dict[param_name][1], high=True)
1525	self._poly_model.item(row_i, 2).setText(error_repr)
1526
1527
1528	def createErrorColumn(row_i):
1529	# Utility function for error column update
1530	if row_i >= self._poly_model.rowCount():
1531	return
1532	item = QtGui.QStandardItem()
1533
1534	def createItem(param_name):
1535	error_repr = GuiUtils.formatNumber(param_dict[param_name][1], high=True)
1536	item.setText(error_repr)
1537
1538	def poly_param():
1539	return str(self._poly_model.item(row_i, 0).text()).rsplit()[-1] + '.width'
1540
1541	[createItem(param_name) for param_name in list(param_dict.keys()) if poly_param() == param_name]
1542
1543	error_column.append(item)
1544
1545	# block signals temporarily, so we don't end up
1546	# updating charts with every single model change on the end of fitting
1547	self._poly_model.blockSignals(True)
1548	iterateOverPolyModel(updateFittedValues)
1549	self._poly_model.blockSignals(False)
1550
1551	if self.has_poly_error_column:
1552	return
1553
1554	self.lstPoly.itemDelegate().addErrorColumn()
1555	error_column = []
1556	iterateOverPolyModel(createErrorColumn)
1557
1558	# switch off reponse to model change
1559	self._poly_model.blockSignals(True)
1560	self._poly_model.insertColumn(2, error_column)
1561	self._poly_model.blockSignals(False)
1562	FittingUtilities.addErrorPolyHeadersToModel(self._poly_model)
1563
1564	self.has_poly_error_column = True
1565
1566	def updateMagnetModelFromList(self, param_dict):
1567	"""
1568	Update the magnetic model with new parameters, create the errors column
1569	"""
1570	assert isinstance(param_dict, dict)
1571	if not dict:
1572	return
1573	if self._magnet_model.rowCount() == 0:
1574	return
1575
1576	def iterateOverMagnetModel(func):
1577	"""
1578	Take func and throw it inside the magnet model row loop
1579	"""
1580	for row_i in range(self._model_model.rowCount()):
1581	func(row_i)
1582
1583	def updateFittedValues(row):
1584	# Utility function for main model update
1585	# internal so can use closure for param_dict
1586	if self._magnet_model.item(row, 0) is None:
1587	return
1588	param_name = str(self._magnet_model.item(row, 0).text())
1589	if param_name not in list(param_dict.keys()):
1590	return
1591	# modify the param value
1592	param_repr = GuiUtils.formatNumber(param_dict[param_name][0], high=True)
1593	self._magnet_model.item(row, 1).setText(param_repr)
1594	if self.has_magnet_error_column:
1595	error_repr = GuiUtils.formatNumber(param_dict[param_name][1], high=True)
1596	self._magnet_model.item(row, 2).setText(error_repr)
1597
1598	def createErrorColumn(row):
1599	# Utility function for error column update
1600	item = QtGui.QStandardItem()
1601	def createItem(param_name):
1602	error_repr = GuiUtils.formatNumber(param_dict[param_name][1], high=True)
1603	item.setText(error_repr)
1604	def curr_param():
1605	return str(self._magnet_model.item(row, 0).text())
1606
1607	[createItem(param_name) for param_name in list(param_dict.keys()) if curr_param() == param_name]
1608
1609	error_column.append(item)
1610
1611	# block signals temporarily, so we don't end up
1612	# updating charts with every single model change on the end of fitting
1613	self._magnet_model.blockSignals(True)
1614	iterateOverMagnetModel(updateFittedValues)
1615	self._magnet_model.blockSignals(False)
1616
1617	if self.has_magnet_error_column:
1618	return
1619
1620	self.lstMagnetic.itemDelegate().addErrorColumn()
1621	error_column = []
1622	iterateOverMagnetModel(createErrorColumn)
1623
1624	# switch off reponse to model change
1625	self._magnet_model.blockSignals(True)
1626	self._magnet_model.insertColumn(2, error_column)
1627	self._magnet_model.blockSignals(False)
1628	FittingUtilities.addErrorHeadersToModel(self._magnet_model)
1629
1630	self.has_magnet_error_column = True
1631
1632	def onPlot(self):
1633	"""
1634	Plot the current set of data
1635	"""
1636	# Regardless of previous state, this should now be `plot show` functionality only
1637	self.cmdPlot.setText("Show Plot")
1638	# Force data recalculation so existing charts are updated
1639	self.recalculatePlotData()
1640	self.showPlot()
1641
1642	def recalculatePlotData(self):
1643	"""
1644	Generate a new dataset for model
1645	"""
1646	if not self.data_is_loaded:
1647	self.createDefaultDataset()
1648	self.calculateQGridForModel()
1649
1650	def showPlot(self):
1651	"""
1652	Show the current plot in MPL
1653	"""
1654	# Show the chart if ready
1655	data_to_show = self.data if self.data_is_loaded else self.model_data
1656	if data_to_show is not None:
1657	self.communicate.plotRequestedSignal.emit([data_to_show])
1658
1659	def onOptionsUpdate(self):
1660	"""
1661	Update local option values and replot
1662	"""
1663	self.q_range_min, self.q_range_max, self.npts, self.log_points, self.weighting = \
1664	self.options_widget.state()
1665	# set Q range labels on the main tab
1666	self.lblMinRangeDef.setText(str(self.q_range_min))
1667	self.lblMaxRangeDef.setText(str(self.q_range_max))
1668	self.recalculatePlotData()
1669
1670	def setDefaultStructureCombo(self):
1671	"""
1672	Fill in the structure factors combo box with defaults
1673	"""
1674	structure_factor_list = self.master_category_dict.pop(CATEGORY_STRUCTURE)
1675	factors = [factor[0] for factor in structure_factor_list]
1676	factors.insert(0, STRUCTURE_DEFAULT)
1677	self.cbStructureFactor.clear()
1678	self.cbStructureFactor.addItems(sorted(factors))
1679
1680	def createDefaultDataset(self):
1681	"""
1682	Generate default Dataset 1D/2D for the given model
1683	"""
1684	# Create default datasets if no data passed
1685	if self.is2D:
1686	qmax = self.q_range_max/np.sqrt(2)
1687	qstep = self.npts
1688	self.logic.createDefault2dData(qmax, qstep, self.tab_id)
1689	return
1690	elif self.log_points:
1691	qmin = -10.0 if self.q_range_min < 1.e-10 else np.log10(self.q_range_min)
1692	qmax = 10.0 if self.q_range_max > 1.e10 else np.log10(self.q_range_max)
1693	interval = np.logspace(start=qmin, stop=qmax, num=self.npts, endpoint=True, base=10.0)
1694	else:
1695	interval = np.linspace(start=self.q_range_min, stop=self.q_range_max,
1696	num=self.npts, endpoint=True)
1697	self.logic.createDefault1dData(interval, self.tab_id)
1698
1699	def readCategoryInfo(self):
1700	"""
1701	Reads the categories in from file
1702	"""
1703	self.master_category_dict = defaultdict(list)
1704	self.by_model_dict = defaultdict(list)
1705	self.model_enabled_dict = defaultdict(bool)
1706
1707	categorization_file = CategoryInstaller.get_user_file()
1708	if not os.path.isfile(categorization_file):
1709	categorization_file = CategoryInstaller.get_default_file()
1710	with open(categorization_file, 'rb') as cat_file:
1711	self.master_category_dict = json.load(cat_file)
1712	self.regenerateModelDict()
1713
1714	# Load the model dict
1715	models = load_standard_models()
1716	for model in models:
1717	self.models[model.name] = model
1718
1719	self.readCustomCategoryInfo()
1720
1721	def readCustomCategoryInfo(self):
1722	"""
1723	Reads the custom model category
1724	"""
1725	#Looking for plugins
1726	self.plugins = list(self.custom_models.values())
1727	plugin_list = []
1728	for name, plug in self.custom_models.items():
1729	self.models[name] = plug
1730	plugin_list.append([name, True])
1731	self.master_category_dict[CATEGORY_CUSTOM] = plugin_list
1732
1733	def regenerateModelDict(self):
1734	"""
1735	Regenerates self.by_model_dict which has each model name as the
1736	key and the list of categories belonging to that model
1737	along with the enabled mapping
1738	"""
1739	self.by_model_dict = defaultdict(list)
1740	for category in self.master_category_dict:
1741	for (model, enabled) in self.master_category_dict[category]:
1742	self.by_model_dict[model].append(category)
1743	self.model_enabled_dict[model] = enabled
1744
1745	def addBackgroundToModel(self, model):
1746	"""
1747	Adds background parameter with default values to the model
1748	"""
1749	assert isinstance(model, QtGui.QStandardItemModel)
1750	checked_list = ['background', '0.001', '-inf', 'inf', '1/cm']
1751	FittingUtilities.addCheckedListToModel(model, checked_list)
1752	last_row = model.rowCount()-1
1753	model.item(last_row, 0).setEditable(False)
1754	model.item(last_row, 4).setEditable(False)
1755
1756	def addScaleToModel(self, model):
1757	"""
1758	Adds scale parameter with default values to the model
1759	"""
1760	assert isinstance(model, QtGui.QStandardItemModel)
1761	checked_list = ['scale', '1.0', '0.0', 'inf', '']
1762	FittingUtilities.addCheckedListToModel(model, checked_list)
1763	last_row = model.rowCount()-1
1764	model.item(last_row, 0).setEditable(False)
1765	model.item(last_row, 4).setEditable(False)
1766
1767	def addWeightingToData(self, data):
1768	"""
1769	Adds weighting contribution to fitting data
1770	"""
1771	# Send original data for weighting
1772	weight = FittingUtilities.getWeight(data=data, is2d=self.is2D, flag=self.weighting)
1773	update_module = data.err_data if self.is2D else data.dy
1774	# Overwrite relevant values in data
1775	update_module = weight
1776
1777	def updateQRange(self):
1778	"""
1779	Updates Q Range display
1780	"""
1781	if self.data_is_loaded:
1782	self.q_range_min, self.q_range_max, self.npts = self.logic.computeDataRange()
1783	# set Q range labels on the main tab
1784	self.lblMinRangeDef.setText(str(self.q_range_min))
1785	self.lblMaxRangeDef.setText(str(self.q_range_max))
1786	# set Q range labels on the options tab
1787	self.options_widget.updateQRange(self.q_range_min, self.q_range_max, self.npts)
1788
1789	def SASModelToQModel(self, model_name, structure_factor=None):
1790	"""
1791	Setting model parameters into table based on selected category
1792	"""
1793	# Crete/overwrite model items
1794	self._model_model.clear()
1795
1796	# First, add parameters from the main model
1797	if model_name is not None:
1798	self.fromModelToQModel(model_name)
1799
1800	# Then, add structure factor derived parameters
1801	if structure_factor is not None and structure_factor != "None":
1802	if model_name is None:
1803	# Instantiate the current sasmodel for SF-only models
1804	self.kernel_module = self.models[structure_factor]()
1805	self.fromStructureFactorToQModel(structure_factor)
1806	else:
1807	# Allow the SF combobox visibility for the given sasmodel
1808	self.enableStructureFactorControl(structure_factor)
1809
1810	# Then, add multishells
1811	if model_name is not None:
1812	# Multishell models need additional treatment
1813	self.addExtraShells()
1814
1815	# Add polydispersity to the model
1816	self.setPolyModel()
1817	# Add magnetic parameters to the model
1818	self.setMagneticModel()
1819
1820	# Adjust the table cells width
1821	self.lstParams.resizeColumnToContents(0)
1822	self.lstParams.setSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Expanding)
1823
1824	# Now we claim the model has been loaded
1825	self.model_is_loaded = True
1826	# Change the model name to a monicker
1827	self.kernel_module.name = self.modelName()
1828
1829	# (Re)-create headers
1830	FittingUtilities.addHeadersToModel(self._model_model)
1831	self.lstParams.header().setFont(self.boldFont)
1832
1833	# Update Q Ranges
1834	self.updateQRange()
1835
1836	def fromModelToQModel(self, model_name):
1837	"""
1838	Setting model parameters into QStandardItemModel based on selected _model_
1839	"""
1840	name = model_name
1841	if self.cbCategory.currentText() == CATEGORY_CUSTOM:
1842	# custom kernel load requires full path
1843	name = os.path.join(ModelUtilities.find_plugins_dir(), model_name+".py")
1844	kernel_module = generate.load_kernel_module(name)
1845	self.model_parameters = modelinfo.make_parameter_table(getattr(kernel_module, 'parameters', []))
1846
1847	# Instantiate the current sasmodel
1848	self.kernel_module = self.models[model_name]()
1849
1850	# Explicitly add scale and background with default values
1851	temp_undo_state = self.undo_supported
1852	self.undo_supported = False
1853	self.addScaleToModel(self._model_model)
1854	self.addBackgroundToModel(self._model_model)
1855	self.undo_supported = temp_undo_state
1856
1857	self.shell_names = self.shellNamesList()
1858
1859	# Update the QModel
1860	new_rows = FittingUtilities.addParametersToModel(self.model_parameters, self.kernel_module, self.is2D)
1861
1862	for row in new_rows:
1863	self._model_model.appendRow(row)
1864	# Update the counter used for multishell display
1865	self._last_model_row = self._model_model.rowCount()
1866
1867	def fromStructureFactorToQModel(self, structure_factor):
1868	"""
1869	Setting model parameters into QStandardItemModel based on selected _structure factor_
1870	"""
1871	structure_module = generate.load_kernel_module(structure_factor)
1872	structure_parameters = modelinfo.make_parameter_table(getattr(structure_module, 'parameters', []))
1873	structure_kernel = self.models[structure_factor]()
1874
1875	self.kernel_module._model_info = product.make_product_info(self.kernel_module._model_info, structure_kernel._model_info)
1876
1877	new_rows = FittingUtilities.addSimpleParametersToModel(structure_parameters, self.is2D)
1878	for row in new_rows:
1879	self._model_model.appendRow(row)
1880	# Update the counter used for multishell display
1881	self._last_model_row = self._model_model.rowCount()
1882
1883	def onMainParamsChange(self, item):
1884	"""
1885	Callback method for updating the sasmodel parameters with the GUI values
1886	"""
1887	model_column = item.column()
1888
1889	if model_column == 0:
1890	self.checkboxSelected(item)
1891	self.cmdFit.setEnabled(self.parameters_to_fit != [] and self.logic.data_is_loaded)
1892	# Update state stack
1893	self.updateUndo()
1894	return
1895
1896	model_row = item.row()
1897	name_index = self._model_model.index(model_row, 0)
1898
1899	# Extract changed value.
1900	try:
1901	value = GuiUtils.toDouble(item.text())
1902	except TypeError:
1903	# Unparsable field
1904	return
1905
1906	parameter_name = str(self._model_model.data(name_index)) # sld, background etc.
1907
1908	# Update the parameter value - note: this supports +/-inf as well
1909	self.kernel_module.params[parameter_name] = value
1910
1911	# Update the parameter value - note: this supports +/-inf as well
1912	param_column = self.lstParams.itemDelegate().param_value
1913	min_column = self.lstParams.itemDelegate().param_min
1914	max_column = self.lstParams.itemDelegate().param_max
1915	if model_column == param_column:
1916	self.kernel_module.setParam(parameter_name, value)
1917	elif model_column == min_column:
1918	# min/max to be changed in self.kernel_module.details[parameter_name] = ['Ang', 0.0, inf]
1919	self.kernel_module.details[parameter_name][1] = value
1920	elif model_column == max_column:
1921	self.kernel_module.details[parameter_name][2] = value
1922	else:
1923	# don't update the chart
1924	return
1925
1926	# TODO: magnetic params in self.kernel_module.details['M0:parameter_name'] = value
1927	# TODO: multishell params in self.kernel_module.details[??] = value
1928
1929	# Force the chart update when actual parameters changed
1930	if model_column == 1:
1931	self.recalculatePlotData()
1932
1933	# Update state stack
1934	self.updateUndo()
1935
1936	def isCheckable(self, row):
1937	return self._model_model.item(row, 0).isCheckable()
1938
1939	def checkboxSelected(self, item):
1940	# Assure we're dealing with checkboxes
1941	if not item.isCheckable():
1942	return
1943	status = item.checkState()
1944
1945	# If multiple rows selected - toggle all of them, filtering uncheckable
1946	# Switch off signaling from the model to avoid recursion
1947	self._model_model.blockSignals(True)
1948	# Convert to proper indices and set requested enablement
1949	self.setParameterSelection(status)
1950	#[self._model_model.item(row, 0).setCheckState(status) for row in self.selectedParameters()]
1951	self._model_model.blockSignals(False)
1952
1953	# update the list of parameters to fit
1954	main_params = self.checkedListFromModel(self._model_model)
1955	poly_params = self.checkedListFromModel(self._poly_model)
1956	magnet_params = self.checkedListFromModel(self._magnet_model)
1957
1958	# Retrieve poly params names
1959	poly_params = [param.rsplit()[-1] + '.width' for param in poly_params]
1960
1961	self.parameters_to_fit = main_params + poly_params + magnet_params
1962
1963	def checkedListFromModel(self, model):
1964	"""
1965	Returns list of checked parameters for given model
1966	"""
1967	def isChecked(row):
1968	return model.item(row, 0).checkState() == QtCore.Qt.Checked
1969
1970	return [str(model.item(row_index, 0).text())
1971	for row_index in range(model.rowCount())
1972	if isChecked(row_index)]
1973
1974	def createNewIndex(self, fitted_data):
1975	"""
1976	Create a model or theory index with passed Data1D/Data2D
1977	"""
1978	if self.data_is_loaded:
1979	if not fitted_data.name:
1980	name = self.nameForFittedData(self.data.filename)
1981	fitted_data.title = name
1982	fitted_data.name = name
1983	fitted_data.filename = name
1984	fitted_data.symbol = "Line"
1985	self.updateModelIndex(fitted_data)
1986	else:
1987	name = self.nameForFittedData(self.kernel_module.id)
1988	fitted_data.title = name
1989	fitted_data.name = name
1990	fitted_data.filename = name
1991	fitted_data.symbol = "Line"
1992	self.createTheoryIndex(fitted_data)
1993
1994	def updateModelIndex(self, fitted_data):
1995	"""
1996	Update a QStandardModelIndex containing model data
1997	"""
1998	name = self.nameFromData(fitted_data)
1999	# Make this a line if no other defined
2000	if hasattr(fitted_data, 'symbol') and fitted_data.symbol is None:
2001	fitted_data.symbol = 'Line'
2002	# Notify the GUI manager so it can update the main model in DataExplorer
2003	GuiUtils.updateModelItemWithPlot(self._index, fitted_data, name)
2004
2005	def createTheoryIndex(self, fitted_data):
2006	"""
2007	Create a QStandardModelIndex containing model data
2008	"""
2009	name = self.nameFromData(fitted_data)
2010	# Notify the GUI manager so it can create the theory model in DataExplorer
2011	new_item = GuiUtils.createModelItemWithPlot(fitted_data, name=name)
2012	self.communicate.updateTheoryFromPerspectiveSignal.emit(new_item)
2013
2014	def nameFromData(self, fitted_data):
2015	"""
2016	Return name for the dataset. Terribly impure function.
2017	"""
2018	if fitted_data.name is None:
2019	name = self.nameForFittedData(self.logic.data.filename)
2020	fitted_data.title = name
2021	fitted_data.name = name
2022	fitted_data.filename = name
2023	else:
2024	name = fitted_data.name
2025	return name
2026
2027	def methodCalculateForData(self):
2028	'''return the method for data calculation'''
2029	return Calc1D if isinstance(self.data, Data1D) else Calc2D
2030
2031	def methodCompleteForData(self):
2032	'''return the method for result parsin on calc complete '''
2033	return self.complete1D if isinstance(self.data, Data1D) else self.complete2D
2034
2035	def calculateQGridForModel(self):
2036	"""
2037	Prepare the fitting data object, based on current ModelModel
2038	"""
2039	if self.kernel_module is None:
2040	return
2041	# Awful API to a backend method.
2042	method = self.methodCalculateForData()(data=self.data,
2043	model=self.kernel_module,
2044	page_id=0,
2045	qmin=self.q_range_min,
2046	qmax=self.q_range_max,
2047	smearer=None,
2048	state=None,
2049	weight=None,
2050	fid=None,
2051	toggle_mode_on=False,
2052	completefn=None,
2053	update_chisqr=True,
2054	exception_handler=self.calcException,
2055	source=None)
2056
2057	calc_thread = threads.deferToThread(method.compute)
2058	calc_thread.addCallback(self.methodCompleteForData())
2059	calc_thread.addErrback(self.calculateDataFailed)
2060
2061	def calculateDataFailed(self, reason):
2062	"""
2063	Thread returned error
2064	"""
2065	print("Calculate Data failed with ", reason)
2066
2067	def complete1D(self, return_data):
2068	"""
2069	Plot the current 1D data
2070	"""
2071	fitted_data = self.logic.new1DPlot(return_data, self.tab_id)
2072	self.calculateResiduals(fitted_data)
2073	self.model_data = fitted_data
2074
2075	def complete2D(self, return_data):
2076	"""
2077	Plot the current 2D data
2078	"""
2079	fitted_data = self.logic.new2DPlot(return_data)
2080	self.calculateResiduals(fitted_data)
2081	self.model_data = fitted_data
2082
2083	def calculateResiduals(self, fitted_data):
2084	"""
2085	Calculate and print Chi2 and display chart of residuals
2086	"""
2087	# Create a new index for holding data
2088	fitted_data.symbol = "Line"
2089
2090	# Modify fitted_data with weighting
2091	self.addWeightingToData(fitted_data)
2092
2093	self.createNewIndex(fitted_data)
2094	# Calculate difference between return_data and logic.data
2095	self.chi2 = FittingUtilities.calculateChi2(fitted_data, self.logic.data)
2096	# Update the control
2097	chi2_repr = "---" if self.chi2 is None else GuiUtils.formatNumber(self.chi2, high=True)
2098	self.lblChi2Value.setText(chi2_repr)
2099
2100	self.communicate.plotUpdateSignal.emit([fitted_data])
2101
2102	# Plot residuals if actual data
2103	if not self.data_is_loaded:
2104	return
2105
2106	residuals_plot = FittingUtilities.plotResiduals(self.data, fitted_data)
2107	residuals_plot.id = "Residual " + residuals_plot.id
2108	self.createNewIndex(residuals_plot)
2109	#self.communicate.plotUpdateSignal.emit([residuals_plot])
2110
2111	def calcException(self, etype, value, tb):
2112	"""
2113	Thread threw an exception.
2114	"""
2115	# TODO: remimplement thread cancellation
2116	logging.error("".join(traceback.format_exception(etype, value, tb)))
2117
2118	def setTableProperties(self, table):
2119	"""
2120	Setting table properties
2121	"""
2122	# Table properties
2123	table.verticalHeader().setVisible(False)
2124	table.setAlternatingRowColors(True)
2125	table.setSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Expanding)
2126	table.setSelectionBehavior(QtWidgets.QAbstractItemView.SelectRows)
2127	table.resizeColumnsToContents()
2128
2129	# Header
2130	header = table.horizontalHeader()
2131	header.setSectionResizeMode(QtWidgets.QHeaderView.ResizeToContents)
2132	header.ResizeMode(QtWidgets.QHeaderView.Interactive)
2133
2134	# Qt5: the following 2 lines crash - figure out why!
2135	# Resize column 0 and 7 to content
2136	#header.setSectionResizeMode(0, QtWidgets.QHeaderView.ResizeToContents)
2137	#header.setSectionResizeMode(7, QtWidgets.QHeaderView.ResizeToContents)
2138
2139	def setPolyModel(self):
2140	"""
2141	Set polydispersity values
2142	"""
2143	if not self.model_parameters:
2144	return
2145	self._poly_model.clear()
2146
2147	[self.setPolyModelParameters(i, param) for i, param in \
2148	enumerate(self.model_parameters.form_volume_parameters) if param.polydisperse]
2149	FittingUtilities.addPolyHeadersToModel(self._poly_model)
2150
2151	def setPolyModelParameters(self, i, param):
2152	"""
2153	Standard of multishell poly parameter driver
2154	"""
2155	param_name = param.name
2156	# see it the parameter is multishell
2157	if '[' in param.name:
2158	# Skip empty shells
2159	if self.current_shell_displayed == 0:
2160	return
2161	else:
2162	# Create as many entries as current shells
2163	for ishell in range(1, self.current_shell_displayed+1):
2164	# Remove [n] and add the shell numeral
2165	name = param_name[0:param_name.index('[')] + str(ishell)
2166	self.addNameToPolyModel(i, name)
2167	else:
2168	# Just create a simple param entry
2169	self.addNameToPolyModel(i, param_name)
2170
2171	def addNameToPolyModel(self, i, param_name):
2172	"""
2173	Creates a checked row in the poly model with param_name
2174	"""
2175	# Polydisp. values from the sasmodel
2176	width = self.kernel_module.getParam(param_name + '.width')
2177	npts = self.kernel_module.getParam(param_name + '.npts')
2178	nsigs = self.kernel_module.getParam(param_name + '.nsigmas')
2179	_, min, max = self.kernel_module.details[param_name]
2180
2181	# Construct a row with polydisp. related variable.
2182	# This will get added to the polydisp. model
2183	# Note: last argument needs extra space padding for decent display of the control
2184	checked_list = ["Distribution of " + param_name, str(width),
2185	str(min), str(max),
2186	str(npts), str(nsigs), "gaussian ",'']
2187	FittingUtilities.addCheckedListToModel(self._poly_model, checked_list)
2188
2189	# All possible polydisp. functions as strings in combobox
2190	func = QtWidgets.QComboBox()
2191	func.addItems([str(name_disp) for name_disp in POLYDISPERSITY_MODELS.keys()])
2192	# Set the default index
2193	func.setCurrentIndex(func.findText(DEFAULT_POLYDISP_FUNCTION))
2194	ind = self._poly_model.index(i,self.lstPoly.itemDelegate().poly_function)
2195	self.lstPoly.setIndexWidget(ind, func)
2196	func.currentIndexChanged.connect(lambda: self.onPolyComboIndexChange(str(func.currentText()), i))
2197
2198	def onPolyFilenameChange(self, row_index):
2199	"""
2200	Respond to filename_updated signal from the delegate
2201	"""
2202	# For the given row, invoke the "array" combo handler
2203	array_caption = 'array'
2204
2205	# Get the combo box reference
2206	ind = self._poly_model.index(row_index, self.lstPoly.itemDelegate().poly_function)
2207	widget = self.lstPoly.indexWidget(ind)
2208
2209	# Update the combo box so it displays "array"
2210	widget.blockSignals(True)
2211	widget.setCurrentIndex(self.lstPoly.itemDelegate().POLYDISPERSE_FUNCTIONS.index(array_caption))
2212	widget.blockSignals(False)
2213
2214	# Invoke the file reader
2215	self.onPolyComboIndexChange(array_caption, row_index)
2216
2217	def onPolyComboIndexChange(self, combo_string, row_index):
2218	"""
2219	Modify polydisp. defaults on function choice
2220	"""
2221	# Get npts/nsigs for current selection
2222	param = self.model_parameters.form_volume_parameters[row_index]
2223	file_index = self._poly_model.index(row_index, self.lstPoly.itemDelegate().poly_function)
2224	combo_box = self.lstPoly.indexWidget(file_index)
2225
2226	def updateFunctionCaption(row):
2227	# Utility function for update of polydispersity function name in the main model
2228	param_name = str(self._model_model.item(row, 0).text())
2229	if param_name != param.name:
2230	return
2231	# Modify the param value
2232	self._model_model.item(row, 0).child(0).child(0,4).setText(combo_string)
2233
2234	if combo_string == 'array':
2235	try:
2236	self.loadPolydispArray(row_index)
2237	# Update main model for display
2238	self.iterateOverModel(updateFunctionCaption)
2239	# disable the row
2240	lo = self.lstPoly.itemDelegate().poly_pd
2241	hi = self.lstPoly.itemDelegate().poly_function
2242	[self._poly_model.item(row_index, i).setEnabled(False) for i in range(lo, hi)]
2243	return
2244	except IOError:
2245	combo_box.setCurrentIndex(self.orig_poly_index)
2246	# Pass for cancel/bad read
2247	pass
2248
2249	# Enable the row in case it was disabled by Array
2250	self._poly_model.blockSignals(True)
2251	max_range = self.lstPoly.itemDelegate().poly_filename
2252	[self._poly_model.item(row_index, i).setEnabled(True) for i in range(7)]
2253	file_index = self._poly_model.index(row_index, self.lstPoly.itemDelegate().poly_filename)
2254	self._poly_model.setData(file_index, "")
2255	self._poly_model.blockSignals(False)
2256
2257	npts_index = self._poly_model.index(row_index, self.lstPoly.itemDelegate().poly_npts)
2258	nsigs_index = self._poly_model.index(row_index, self.lstPoly.itemDelegate().poly_nsigs)
2259
2260	npts = POLYDISPERSITY_MODELS[str(combo_string)].default['npts']
2261	nsigs = POLYDISPERSITY_MODELS[str(combo_string)].default['nsigmas']
2262
2263	self._poly_model.setData(npts_index, npts)
2264	self._poly_model.setData(nsigs_index, nsigs)
2265
2266	self.iterateOverModel(updateFunctionCaption)
2267	self.orig_poly_index = combo_box.currentIndex()
2268
2269	def loadPolydispArray(self, row_index):
2270	"""
2271	Show the load file dialog and loads requested data into state
2272	"""
2273	datafile = QtWidgets.QFileDialog.getOpenFileName(
2274	self, "Choose a weight file", "", "All files (.)", None,
2275	QtWidgets.QFileDialog.DontUseNativeDialog)[0]
2276
2277	if not datafile:
2278	logging.info("No weight data chosen.")
2279	raise IOError
2280
2281	values = []
2282	weights = []
2283	def appendData(data_tuple):
2284	"""
2285	Fish out floats from a tuple of strings
2286	"""
2287	try:
2288	values.append(float(data_tuple[0]))
2289	weights.append(float(data_tuple[1]))
2290	except (ValueError, IndexError):
2291	# just pass through if line with bad data
2292	return
2293
2294	with open(datafile, 'r') as column_file:
2295	column_data = [line.rstrip().split() for line in column_file.readlines()]
2296	[appendData(line) for line in column_data]
2297
2298	# If everything went well - update the sasmodel values
2299	self.disp_model = POLYDISPERSITY_MODELS['array']()
2300	self.disp_model.set_weights(np.array(values), np.array(weights))
2301	# + update the cell with filename
2302	fname = os.path.basename(str(datafile))
2303	fname_index = self._poly_model.index(row_index, self.lstPoly.itemDelegate().poly_filename)
2304	self._poly_model.setData(fname_index, fname)
2305
2306	def setMagneticModel(self):
2307	"""
2308	Set magnetism values on model
2309	"""
2310	if not self.model_parameters:
2311	return
2312	self._magnet_model.clear()
2313	[self.addCheckedMagneticListToModel(param, self._magnet_model) for param in \
2314	self.model_parameters.call_parameters if param.type == 'magnetic']
2315	FittingUtilities.addHeadersToModel(self._magnet_model)
2316
2317	def shellNamesList(self):
2318	"""
2319	Returns list of names of all multi-shell parameters
2320	E.g. for sld[n], radius[n], n=1..3 it will return
2321	[sld1, sld2, sld3, radius1, radius2, radius3]
2322	"""
2323	multi_names = [p.name[:p.name.index('[')] for p in self.model_parameters.iq_parameters if '[' in p.name]
2324	top_index = self.kernel_module.multiplicity_info.number
2325	shell_names = []
2326	for i in range(1, top_index+1):
2327	for name in multi_names:
2328	shell_names.append(name+str(i))
2329	return shell_names
2330
2331	def addCheckedMagneticListToModel(self, param, model):
2332	"""
2333	Wrapper for model update with a subset of magnetic parameters
2334	"""
2335	if param.name[param.name.index(':')+1:] in self.shell_names:
2336	# check if two-digit shell number
2337	try:
2338	shell_index = int(param.name[-2:])
2339	except ValueError:
2340	shell_index = int(param.name[-1:])
2341
2342	if shell_index > self.current_shell_displayed:
2343	return
2344
2345	checked_list = [param.name,
2346	str(param.default),
2347	str(param.limits[0]),
2348	str(param.limits[1]),
2349	param.units]
2350
2351	FittingUtilities.addCheckedListToModel(model, checked_list)
2352
2353	def enableStructureFactorControl(self, structure_factor):
2354	"""
2355	Add structure factors to the list of parameters
2356	"""
2357	if self.kernel_module.is_form_factor or structure_factor == 'None':
2358	self.enableStructureCombo()
2359	else:
2360	self.disableStructureCombo()
2361
2362	def addExtraShells(self):
2363	"""
2364	Add a combobox for multiple shell display
2365	"""
2366	param_name, param_length = FittingUtilities.getMultiplicity(self.model_parameters)
2367
2368	if param_length == 0:
2369	return
2370
2371	# cell 1: variable name
2372	item1 = QtGui.QStandardItem(param_name)
2373
2374	func = QtWidgets.QComboBox()
2375	# Available range of shells displayed in the combobox
2376	func.addItems([str(i) for i in range(param_length+1)])
2377
2378	# Respond to index change
2379	func.currentIndexChanged.connect(self.modifyShellsInList)
2380
2381	# cell 2: combobox
2382	item2 = QtGui.QStandardItem()
2383	self._model_model.appendRow([item1, item2])
2384
2385	# Beautify the row: span columns 2-4
2386	shell_row = self._model_model.rowCount()
2387	shell_index = self._model_model.index(shell_row-1, 1)
2388
2389	self.lstParams.setIndexWidget(shell_index, func)
2390	self._last_model_row = self._model_model.rowCount()
2391
2392	# Set the index to the state-kept value
2393	func.setCurrentIndex(self.current_shell_displayed
2394	if self.current_shell_displayed < func.count() else 0)
2395
2396	def modifyShellsInList(self, index):
2397	"""
2398	Add/remove additional multishell parameters
2399	"""
2400	# Find row location of the combobox
2401	last_row = self._last_model_row
2402	remove_rows = self._model_model.rowCount() - last_row
2403
2404	if remove_rows > 1:
2405	self._model_model.removeRows(last_row, remove_rows)
2406
2407	FittingUtilities.addShellsToModel(self.model_parameters, self._model_model, index)
2408	self.current_shell_displayed = index
2409
2410	# Update relevant models
2411	self.setPolyModel()
2412	self.setMagneticModel()
2413
2414	def setFittingStarted(self):
2415	"""
2416	Set buttion caption on fitting start
2417	"""
2418	# Notify the user that fitting is being run
2419	# Allow for stopping the job
2420	self.cmdFit.setStyleSheet('QPushButton {color: red;}')
2421	self.cmdFit.setText('Stop fit')
2422
2423	def setFittingStopped(self):
2424	"""
2425	Set button caption on fitting stop
2426	"""
2427	# Notify the user that fitting is available
2428	self.cmdFit.setStyleSheet('QPushButton {color: black;}')
2429	self.cmdFit.setText("Fit")
2430	self.fit_started = False
2431
2432	def readFitPage(self, fp):
2433	"""
2434	Read in state from a fitpage object and update GUI
2435	"""
2436	assert isinstance(fp, FitPage)
2437	# Main tab info
2438	self.logic.data.filename = fp.filename
2439	self.data_is_loaded = fp.data_is_loaded
2440	self.chkPolydispersity.setCheckState(fp.is_polydisperse)
2441	self.chkMagnetism.setCheckState(fp.is_magnetic)
2442	self.chk2DView.setCheckState(fp.is2D)
2443
2444	# Update the comboboxes
2445	self.cbCategory.setCurrentIndex(self.cbCategory.findText(fp.current_category))
2446	self.cbModel.setCurrentIndex(self.cbModel.findText(fp.current_model))
2447	if fp.current_factor:
2448	self.cbStructureFactor.setCurrentIndex(self.cbStructureFactor.findText(fp.current_factor))
2449
2450	self.chi2 = fp.chi2
2451
2452	# Options tab
2453	self.q_range_min = fp.fit_options[fp.MIN_RANGE]
2454	self.q_range_max = fp.fit_options[fp.MAX_RANGE]
2455	self.npts = fp.fit_options[fp.NPTS]
2456	self.log_points = fp.fit_options[fp.LOG_POINTS]
2457	self.weighting = fp.fit_options[fp.WEIGHTING]
2458
2459	# Models
2460	self._model_model = fp.model_model
2461	self._poly_model = fp.poly_model
2462	self._magnet_model = fp.magnetism_model
2463
2464	# Resolution tab
2465	smearing = fp.smearing_options[fp.SMEARING_OPTION]
2466	accuracy = fp.smearing_options[fp.SMEARING_ACCURACY]
2467	smearing_min = fp.smearing_options[fp.SMEARING_MIN]
2468	smearing_max = fp.smearing_options[fp.SMEARING_MAX]
2469	self.smearing_widget.setState(smearing, accuracy, smearing_min, smearing_max)
2470
2471	# TODO: add polidyspersity and magnetism
2472
2473	def saveToFitPage(self, fp):
2474	"""
2475	Write current state to the given fitpage
2476	"""
2477	assert isinstance(fp, FitPage)
2478
2479	# Main tab info
2480	fp.filename = self.logic.data.filename
2481	fp.data_is_loaded = self.data_is_loaded
2482	fp.is_polydisperse = self.chkPolydispersity.isChecked()
2483	fp.is_magnetic = self.chkMagnetism.isChecked()
2484	fp.is2D = self.chk2DView.isChecked()
2485	fp.data = self.data
2486
2487	# Use current models - they contain all the required parameters
2488	fp.model_model = self._model_model
2489	fp.poly_model = self._poly_model
2490	fp.magnetism_model = self._magnet_model
2491
2492	if self.cbCategory.currentIndex() != 0:
2493	fp.current_category = str(self.cbCategory.currentText())
2494	fp.current_model = str(self.cbModel.currentText())
2495
2496	if self.cbStructureFactor.isEnabled() and self.cbStructureFactor.currentIndex() != 0:
2497	fp.current_factor = str(self.cbStructureFactor.currentText())
2498	else:
2499	fp.current_factor = ''
2500
2501	fp.chi2 = self.chi2
2502	fp.parameters_to_fit = self.parameters_to_fit
2503	fp.kernel_module = self.kernel_module
2504
2505	# Algorithm options
2506	# fp.algorithm = self.parent.fit_options.selected_id
2507
2508	# Options tab
2509	fp.fit_options[fp.MIN_RANGE] = self.q_range_min
2510	fp.fit_options[fp.MAX_RANGE] = self.q_range_max
2511	fp.fit_options[fp.NPTS] = self.npts
2512	#fp.fit_options[fp.NPTS_FIT] = self.npts_fit
2513	fp.fit_options[fp.LOG_POINTS] = self.log_points
2514	fp.fit_options[fp.WEIGHTING] = self.weighting
2515
2516	# Resolution tab
2517	smearing, accuracy, smearing_min, smearing_max = self.smearing_widget.state()
2518	fp.smearing_options[fp.SMEARING_OPTION] = smearing
2519	fp.smearing_options[fp.SMEARING_ACCURACY] = accuracy
2520	fp.smearing_options[fp.SMEARING_MIN] = smearing_min
2521	fp.smearing_options[fp.SMEARING_MAX] = smearing_max
2522
2523	# TODO: add polidyspersity and magnetism
2524
2525
2526	def updateUndo(self):
2527	"""
2528	Create a new state page and add it to the stack
2529	"""
2530	if self.undo_supported:
2531	self.pushFitPage(self.currentState())
2532
2533	def currentState(self):
2534	"""
2535	Return fit page with current state
2536	"""
2537	new_page = FitPage()
2538	self.saveToFitPage(new_page)
2539
2540	return new_page
2541
2542	def pushFitPage(self, new_page):
2543	"""
2544	Add a new fit page object with current state
2545	"""
2546	self.page_stack.append(new_page)
2547
2548	def popFitPage(self):
2549	"""
2550	Remove top fit page from stack
2551	"""
2552	if self.page_stack:
2553	self.page_stack.pop()
2554

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SasView

source: sasview/src/sas/qtgui/Perspectives/Fitting/FittingWidget.py @ aefde77

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